methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate

C15H19BrO4 — CID 168878232

IUPACmethyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCCCCBr)c(OC)c1
InChIInChI=1S/C15H19BrO4/c1-18-14-11-12(6-8-15(17)19-2)5-7-13(14)20-10-4-3-9-16/h5-8,11H,3-4,9-10H2,1-2H3/b8-6+
InChIKeyVWEWZEYMQDJWPQ-SOFGYWHQSA-N
MW343.22 g/mol
LogP3.44
Rot. Bonds8

About methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate

methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 168878232) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID168878232
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Namemethyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCCCCBr)c(OC)c1
InChIInChI=1S/C15H19BrO4/c1-18-14-11-12(6-8-15(17)19-2)5-7-13(14)20-10-4-3-9-16/h5-8,11H,3-4,9-10H2,1-2H3/b8-6+
InChIKeyVWEWZEYMQDJWPQ-SOFGYWHQSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[8-[3-(bromomethyl)-5-[8-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]octoxy]phenoxy]octoxy]-3-methoxyphenyl]prop-2-enoate
CID 69041083
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 68506990
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
methyl (E)-3-[4-[2-[bis[2-[2-(2-decoxyethoxy)ethoxy]ethyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoate
CID 177487724
(Z)-3-[4-(2-bromoethoxy)-3-methoxyphenyl]prop-2-enamide
CID 170877086
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
CID 70495691
methyl 6-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-methylphenoxy]hexanoate
CID 159607965

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate (CID 168878232) is methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCCCCBr)c(OC)c1.
What is the InChIKey of methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is VWEWZEYMQDJWPQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-18-14-11-12(6-8-15(17)19-2)5-7-13(14)20-10-4-3-9-16/h5-8,11H,3-4,9-10H2,1-2H3/b8-6+.
What are the key properties of methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate?
methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 343.22 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(4-bromobutoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 168878232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).